11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine

C61H50N2 — CID 89070945

IUPAC11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESC1=CC2=C(CC1)CC1(C2)c2cc(/C=C/c3cccc4c(N5c6ccccc6CCc6ccccc65)cccc34)ccc2-c2ccc(N3C4=C(C=CCC4)CCc4ccccc43)cc21
InChIInChI=1S/C61H50N2/c1-2-18-48-40-61(39-47(48)17-1)54-37-41(28-35-51(54)52-36-34-49(38-55(52)61)62-56-22-7-3-13-43(56)30-31-44-14-4-8-23-57(44)62)27-29-42-19-11-21-53-50(42)20-12-26-60(53)63-58-24-9-5-15-45(58)32-33-46-16-6-10-25-59(46)63/h1,3-7,9-17,19-22,24-29,34-38H,2,8,18,23,30-33,39-40H2/b29-27+
InChIKeyBCXHROCCLVBSEB-ORIPQNMZSA-N
MW811.09 g/mol
LogP15.97
Rot. Bonds4

About 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine

11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 89070945) has the molecular formula C61H50N2 and a molecular weight of 811.09 g/mol. Its IUPAC name is 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID89070945
Molecular FormulaC61H50N2
Molecular Weight811.09 g/mol
Exact Mass810.40
IUPAC Name11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESC1=CC2=C(CC1)CC1(C2)c2cc(/C=C/c3cccc4c(N5c6ccccc6CCc6ccccc65)cccc34)ccc2-c2ccc(N3C4=C(C=CCC4)CCc4ccccc43)cc21
InChIInChI=1S/C61H50N2/c1-2-18-48-40-61(39-47(48)17-1)54-37-41(28-35-51(54)52-36-34-49(38-55(52)61)62-56-22-7-3-13-43(56)30-31-44-14-4-8-23-57(44)62)27-29-42-19-11-21-53-50(42)20-12-26-60(53)63-58-24-9-5-15-45(58)32-33-46-16-6-10-25-59(46)63/h1,3-7,9-17,19-22,24-29,34-38H,2,8,18,23,30-33,39-40H2/b29-27+
InChIKeyBCXHROCCLVBSEB-ORIPQNMZSA-N
XLogP15.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.09
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine with MolForge

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Related Compounds

11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
CID 143984325
10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine
CID 89071516
10-[7'-[(E)-2-[7'-(2,9-dihydro-1H-acridin-10-yl)spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-9H-acridine
CID 89071765
11-[7'-[(E)-2-[9,9-dimethyl-7-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)fluoren-2-yl]ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89070738
7'-[(E)-2-[5-(10-phenylphenazin-5-yl)naphthalen-1-yl]ethenyl]-N-(2-propylcyclohexa-1,3-dien-1-yl)spiro[1,3-dihydroindene-2,9'-fluorene]-2'-amine
CID 89071983
11-[9,9-dimethyl-7-[(E)-2-[7'-(3,4,7,8-tetrahydro-2H-quinolin-1-yl)spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]ethenyl]fluoren-2-yl]-9,10-dihydrobenzo[b][1]benzazepine
CID 89071716
11-[7'-[(E)-2-[9,9-dimethyl-7-(3,4,7,8-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-9,10-dihydrobenzo[b][1]benzazepine
CID 89071992
11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine
CID 89071144
10-[4-[4-[(E)-2-[7-(9,9-dimethyl-3,4-dihydroacridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]naphthalen-1-yl]-9,9-dimethylacridine
CID 89070905
5-[4-[2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]
CID 91022662
5-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-10-phenyl-1,2-dihydrophenazine
CID 89071084
5-[5-[(E)-2-[7-[2-ethenyl-3-[(Z)-prop-1-enyl]-4H-quinolin-1-yl]-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]-10-phenylphenazine
CID 89071833

Frequently Asked Questions

What is the IUPAC name of 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine (CID 89070945) is 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine is C1=CC2=C(CC1)CC1(C2)c2cc(/C=C/c3cccc4c(N5c6ccccc6CCc6ccccc65)cccc34)ccc2-c2ccc(N3C4=C(C=CCC4)CCc4ccccc43)cc21.
What is the InChIKey of 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is BCXHROCCLVBSEB-ORIPQNMZSA-N. The full InChI is InChI=1S/C61H50N2/c1-2-18-48-40-61(39-47(48)17-1)54-37-41(28-35-51(54)52-36-34-49(38-55(52)61)62-56-22-7-3-13-43(56)30-31-44-14-4-8-23-57(44)62)27-29-42-19-11-21-53-50(42)20-12-26-60(53)63-58-24-9-5-15-45(58)32-33-46-16-6-10-25-59(46)63/h1,3-7,9-17,19-22,24-29,34-38H,2,8,18,23,30-33,39-40H2/b29-27+.
What are the key properties of 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine?
11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 811.09 g/mol, XLogP of 15.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 89070945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).